GENERAL INFO

Title: 000151512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -855.598214651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6680 1.3526 0.5969 1.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3708 -131.6055 -124.8451 -10.4581 -6.5964 -2.5107

JOB |

Energies

Energy Value Units
SCF Done: -855.598197322 Eh
Zero-point correction 0.482615 Eh
Thermal correction to Energy 0.508967 Eh
Thermal correction to Enthalpy 0.509912 Eh
Thermal correction to Gibbs Free Energy 0.418035 Eh
Sum of electronic and zero-point Energies -855.115582 Eh
Sum of electronic and thermal Energies -855.089230 Eh
Sum of electronic and thermal Enthalpies -855.088286 Eh
Sum of electronic and thermal Free Energies -855.180162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6757 1.3399 0.6166 1.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5637 -131.5593 -124.8763 -10.4439 -6.7718 -2.5747

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